4-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 469486
• 分子式: C23H41N5O3
• 平均质量: 435.60334
• 单一同位素质量: 435.3209402
• SMILES: C(=O)(N1CCC(C(=O)N2CCC(CCC(=O)N3CCN(CC3)CC)CC2)CC1)N(C)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C23H41N5O3/c1-4-25-15-17-26(18-16-25)21(29)6-5-19-7-11-27(12-8-19)22(30)20-9-13-28(14-10-20)23(31)24(2)3/h19-20H,4-18H2,1-3H3
• InChIKey: PQKFGXITTBNIEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 4-{4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carbonyl}-N,N-dimethylpiperidine-1-carboxamide
• 别名: 4-({4-[3-(4-ethyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}carbonyl)-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0324898
• LogD (pH = 7.4): -0.47244668
• Log P: -0.2049916
• 摩尔折射率: 122.6992 cm^3
• 极化性: 47.211864 Å^3
• 极化表面积: 67.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.01
• LOG S: -1.57
• 极化表面积: 67.41 Å^2
• 可自由旋转的化学键: 4