N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 507578
• 分子式: C25H41N5O
• 平均质量: 427.62594
• 单一同位素质量: 427.33111096
• SMILES: C(=O)(C1CN(c2ncccc2)CCC1)N(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1ccccn1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C25H41N5O/c1-3-28(19-21-9-17-29(18-10-21)23-11-15-27(2)16-12-23)25(31)22-7-6-14-30(20-22)24-8-4-5-13-26-24/h4-5,8,13,21-23H,3,6-7,9-12,14-20H2,1-2H3
• InChIKey: MQXZMAMUULHEDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-1-(2-pyridinyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7659647
• LogD (pH = 7.4): -0.6034864
• Log P: 2.1985233
• 摩尔折射率: 128.9555 cm^3
• 极化性: 49.4828 Å^3
• 极化表面积: 42.92 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: 2.25
• LOG S: -3.76
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 5