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

• ChemBase编号: 536755
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC1)CCN
• Canonical SMILES: NCCN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H31N5O/c20-7-12-23-10-5-18(6-11-23)24-9-2-4-17(15-24)19(25)22-14-16-3-1-8-21-13-16/h1,3,8,13,17-18H,2,4-7,9-12,14-15,20H2,(H,22,25)
• InChIKey: GMNGJWUSKFWADU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.481276
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.9917936
• LogD (pH = 7.4): -5.014541
• Log P: -0.42745596
• 摩尔折射率: 100.7915 cm^3
• 极化性: 39.54127 Å^3
• 极化表面积: 74.49 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: -0.19
• LOG S: -1.57
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6