1-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}azetidin-3-amine

• ChemBase编号: 844918
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: N1(C(=O)C2CN(C3CCN(Cc4cnccc4)CC3)CCC2)CC(C1)N
• Canonical SMILES: NC1CN(C1)C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H31N5O/c21-18-14-25(15-18)20(26)17-4-2-8-24(13-17)19-5-9-23(10-6-19)12-16-3-1-7-22-11-16/h1,3,7,11,17-19H,2,4-6,8-10,12-15,21H2
• InChIKey: FNGVTCLKVIKQDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}azetidin-3-amine
• IUPAC传统名: 1-{1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carbonyl}azetidin-3-amine
• 别名: 1-{[1'-(pyridin-3-ylmethyl)-1,4'-bipiperidin-3-yl]carbonyl}azetidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.7453985
• LogD (pH = 7.4): -4.4205213
• Log P: -0.31553778
• 摩尔折射率: 103.3894 cm^3
• 极化性: 40.653263 Å^3
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -1.59
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 4