3-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidine-1-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 322867
• 分子式: C34H41ClN4O3
• 平均质量: 589.16734
• 单一同位素质量: 588.28671887
• SMILES: c1(C(=O)N2C(CCOc3cc(CN4CCN(c5cc(Cl)ccc5)CC4)ccc3)CCCC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C34H41ClN4O3/c35-27-9-6-11-29(23-27)38-18-16-37(17-19-38)24-25-7-5-12-30(21-25)42-20-14-28-10-3-4-15-39(28)34(41)31-22-26-8-1-2-13-32(26)36-33(31)40/h5-7,9,11-12,21-23,28H,1-4,8,10,13-20,24H2,(H,36,40)
• InChIKey: CFKDJIRPJXRLRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidine-1-carbonyl}-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-{2-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)ethyl]piperidine-1-carbonyl}-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-({2-[2-(3-{[4-(3-chlorophenyl)-1-piperazinyl]methyl}phenoxy)ethyl]-1-piperidinyl}carbonyl)-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.963601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9718323
• LogD (pH = 7.4): 4.6574197
• Log P: 5.0911374
• 摩尔折射率: 170.285 cm^3
• 极化性: 64.65958 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.6
• LOG S: -7.93
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 8