3-({1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)propanamide

• ChemBase编号: 380999
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(CC(C(=O)NCCC(=O)N)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: NC(=O)CCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H31N5O2/c21-19(26)5-9-23-20(27)17-4-2-10-25(15-17)18-6-11-24(12-7-18)14-16-3-1-8-22-13-16/h1,3,8,13,17-18H,2,4-7,9-12,14-15H2,(H2,21,26)(H,23,27)
• InChIKey: NSBCDSNZISQQMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)propanamide
• IUPAC传统名: 3-({1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)propanamide
• 别名: N-(3-amino-3-oxopropyl)-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.67614
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.304934
• LogD (pH = 7.4): -3.4394345
• Log P: -0.7224187
• 摩尔折射率: 105.4479 cm^3
• 极化性: 41.06471 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.96
• LOG S: -1.11
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 7