N-cyclopropyl-1-{1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 691576
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: CCn1c(CN2CCC(CC2)N2CCC(CC2)C(=O)NC2CC2)nc2c1cccc2
• InChI: InChI=1S/C24H35N5O/c1-2-29-22-6-4-3-5-21(22)26-23(29)17-27-13-11-20(12-14-27)28-15-9-18(10-16-28)24(30)25-19-7-8-19/h3-6,18-20H,2,7-17H2,1H3,(H,25,30)
• InChIKey: XPGRXFAOLOPWKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.848406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1306548
• LogD (pH = 7.4): -0.5942289
• Log P: 1.836766
• 摩尔折射率: 120.2466 cm^3
• 极化性: 47.965347 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -3.4
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5