2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 342161
• 分子式: C19H33N7O2
• 平均质量: 391.51102
• 单一同位素质量: 391.26957333
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(N1CCCC1)C)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H33N7O2/c1-16(24-6-2-3-7-24)17-4-8-25(9-5-17)19(27)15-26-18(20-21-22-26)14-23-10-12-28-13-11-23/h16-17H,2-15H2,1H3
• InChIKey: WTPNMVGTKXOJFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-{4-[1-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 4-{[1-(2-oxo-2-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}ethyl)-1H-tetrazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.9257054
• LogD (pH = 7.4): -3.3754187
• Log P: -0.42305332
• 摩尔折射率: 120.4079 cm^3
• 极化性: 41.341637 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.04
• LOG S: 1.22
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6