1-ethyl-4-{2-[4-(methoxymethyl)piperidine-1-carbonyl]-2,3-dihydro-1H-inden-2-yl}piperazine

• ChemBase编号: 827524
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C1(C(=O)N2CCC(CC2)COC)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: COCC1CCN(CC1)C(=O)C1(Cc2c(C1)cccc2)N1CCN(CC1)CC
• InChI: InChI=1S/C23H35N3O2/c1-3-24-12-14-26(15-13-24)23(16-20-6-4-5-7-21(20)17-23)22(27)25-10-8-19(9-11-25)18-28-2/h4-7,19H,3,8-18H2,1-2H3
• InChIKey: WFCJPOQITJKJEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{2-[4-(methoxymethyl)piperidine-1-carbonyl]-2,3-dihydro-1H-inden-2-yl}piperazine
• IUPAC传统名: 1-ethyl-4-{2-[4-(methoxymethyl)piperidine-1-carbonyl]-1,3-dihydroinden-2-yl}piperazine
• 别名: 1-ethyl-4-(2-{[4-(methoxymethyl)-1-piperidinyl]carbonyl}-2,3-dihydro-1H-inden-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13779259
• LogD (pH = 7.4): 1.6194994
• Log P: 2.2752137
• 摩尔折射率: 114.1677 cm^3
• 极化性: 44.404007 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -1.06
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3