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

• ChemBase编号: 550714
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)N(Cc1cocc1)C
• Canonical SMILES: O=C(N(Cc1cocc1)C)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H32N4O2/c1-25(15-20-8-14-29-18-20)23(28)21-3-2-11-27(17-21)22-6-12-26(13-7-22)16-19-4-9-24-10-5-19/h4-5,8-10,14,18,21-22H,2-3,6-7,11-13,15-17H2,1H3
• InChIKey: JCELQUQFDMPRSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(3-furylmethyl)-N-methyl-1'-(pyridin-4-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): -3.2271225
• LogD (pH = 7.4): -1.2733132
• Log P: 1.4579226
• 摩尔折射率: 114.8644 cm^3
• 极化性: 44.46667 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