N-(pyridin-3-ylmethyl)-1-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 538538
• 分子式: C27H36N4O
• 平均质量: 432.60094
• 单一同位素质量: 432.28891179
• SMILES: N1(C2Cc3c(CC2)cccc3)CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C1CCc2c(C1)cccc2)NCc1cccnc1
• InChI: InChI=1S/C27H36N4O/c32-27(29-20-21-4-3-13-28-19-21)23-9-14-30(15-10-23)25-11-16-31(17-12-25)26-8-7-22-5-1-2-6-24(22)18-26/h1-6,13,19,23,25-26H,7-12,14-18,20H2,(H,29,32)
• InChIKey: BBZJGJSJEPMJDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-ylmethyl)-1-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(pyridin-3-ylmethyl)-1-[1-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-(3-pyridinylmethyl)-1'-(1,2,3,4-tetrahydro-2-naphthalenyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4518385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8974757
• LogD (pH = 7.4): -0.3248129
• Log P: 2.770979
• 摩尔折射率: 129.9441 cm^3
• 极化性: 50.42705 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.59
• LOG S: -4.08
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5