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

• ChemBase编号: 772138
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(Cc1occc1)C
• Canonical SMILES: O=C(N(Cc1ccco1)C)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H32N4O2/c1-25(18-22-7-4-14-29-22)23(28)20-6-3-11-27(17-20)21-8-12-26(13-9-21)16-19-5-2-10-24-15-19/h2,4-5,7,10,14-15,20-21H,3,6,8-9,11-13,16-18H2,1H3
• InChIKey: KGXUPFUBFBPSJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2150133
• LogD (pH = 7.4): -1.2941768
• Log P: 1.3779236
• 摩尔折射率: 114.7419 cm^3
• 极化性: 44.46771 Å^3
• 极化表面积: 52.82 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: 0
• Log P: 1.37
• LOG S: -1.96
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 6