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

• ChemBase编号: 645923
• 分子式: C23H37N5O
• 平均质量: 399.57278
• 单一同位素质量: 399.29981083
• SMILES: N1(CC(C(=O)NCC2CCNCC2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCC1CCNCC1
• InChI: InChI=1S/C23H37N5O/c29-23(26-16-19-5-10-24-11-6-19)21-4-2-12-28(18-21)22-7-13-27(14-8-22)17-20-3-1-9-25-15-20/h1,3,9,15,19,21-22,24H,2,4-8,10-14,16-18H2,(H,26,29)
• InChIKey: WOECXNKMSIPNBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.05026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.3298945
• LogD (pH = 7.4): -4.796745
• Log P: 0.4738868
• 摩尔折射率: 117.8161 cm^3
• 极化性: 46.183357 Å^3
• 极化表面积: 60.5 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: 2
• Log P: 0.6
• LOG S: -1.32
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 6