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

• ChemBase编号: 421269
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: C1(C(=O)N(CCO)CCO)CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)CCO
• InChI: InChI=1S/C21H34N4O3/c26-13-11-24(12-14-27)21(28)19-4-2-8-25(17-19)20-5-9-23(10-6-20)16-18-3-1-7-22-15-18/h1,3,7,15,19-20,26-27H,2,4-6,8-14,16-17H2
• InChIKey: XPXDLPNBOZDHMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.273082
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.3882713
• LogD (pH = 7.4): -3.4616127
• Log P: -0.7870001
• 摩尔折射率: 110.323 cm^3
• 极化性: 42.938354 Å^3
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.2
• LOG S: -1.89
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 8