1-{3-[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one

• ChemBase编号: 604755
• 分子式: C33H39N5O3
• 平均质量: 553.69446
• 单一同位素质量: 553.30529013
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N2CCC(Oc3cc(CN4CCN(Cc5cnccc5)CC4)ccc3)CC2)ccc1
• Canonical SMILES: O=C1CCCN1c1cccc(c1)C(=O)N1CCC(CC1)Oc1cccc(c1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C33H39N5O3/c39-32-10-4-14-38(32)29-8-2-7-28(22-29)33(40)37-15-11-30(12-16-37)41-31-9-1-5-26(21-31)24-35-17-19-36(20-18-35)25-27-6-3-13-34-23-27/h1-3,5-9,13,21-23,30H,4,10-12,14-20,24-25H2
• InChIKey: SBISDUMYLAPQKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• IUPAC传统名: 1-{3-[4-(3-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxy)piperidine-1-carbonyl]phenyl}pyrrolidin-2-one
• 别名: 1-(3-{[4-(3-{[4-(3-pyridinylmethyl)-1-piperazinyl]methyl}phenoxy)-1-piperidinyl]carbonyl}phenyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.25356063
• LogD (pH = 7.4): 1.9904135
• Log P: 2.547546
• 摩尔折射率: 160.8367 cm^3
• 极化性: 61.80682 Å^3
• 极化表面积: 69.22 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: 6
• 质子供体: 0
• Log P: 3.28
• LOG S: -3.79
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 8