N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)cyclohex-3-ene-1-carboxamide

• ChemBase编号: 339429
• 分子式: C25H38N4O
• 平均质量: 410.59542
• 单一同位素质量: 410.30456186
• SMILES: N(C(=O)C1CC=CCC1)(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(C(=O)C1CCC=CC1)Cc1ccncc1
• InChI: InChI=1S/C25H38N4O/c1-27-15-11-24(12-16-27)28-17-9-22(10-18-28)20-29(19-21-7-13-26-14-8-21)25(30)23-5-3-2-4-6-23/h2-3,7-8,13-14,22-24H,4-6,9-12,15-20H2,1H3
• InChIKey: RDVOZRBFHPDWKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)cyclohex-3-ene-1-carboxamide
• IUPAC传统名: N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)cyclohex-3-ene-1-carboxamide
• 别名: N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(4-pyridinylmethyl)-3-cyclohexene-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0047135
• LogD (pH = 7.4): -0.57028776
• Log P: 2.1896582
• 摩尔折射率: 124.754 cm^3
• 极化性: 48.108456 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -1.96
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6