1-{1-[(2E)-3-(3-chlorophenyl)prop-2-enoyl]piperidin-4-yl}-N-cyclopropylpiperidine-4-carboxamide

• ChemBase编号: 412134
• 分子式: C23H30ClN3O2
• 平均质量: 415.9562
• 单一同位素质量: 415.2026549
• SMILES: N1(C(=O)/C=C/c2cc(Cl)ccc2)CCC(N2CCC(C(=O)NC3CC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)/C=C/c1cccc(c1)Cl)NC1CC1
• InChI: InChI=1S/C23H30ClN3O2/c24-19-3-1-2-17(16-19)4-7-22(28)27-14-10-21(11-15-27)26-12-8-18(9-13-26)23(29)25-20-5-6-20/h1-4,7,16,18,20-21H,5-6,8-15H2,(H,25,29)/b7-4+
• InChIKey: JIJAKBAXHFHQTF-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2E)-3-(3-chlorophenyl)prop-2-enoyl]piperidin-4-yl}-N-cyclopropylpiperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2E)-3-(3-chlorophenyl)prop-2-enoyl]piperidin-4-yl}-N-cyclopropylpiperidine-4-carboxamide
• 别名: 1'-[(2E)-3-(3-chlorophenyl)-2-propenoyl]-N-cyclopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.890258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.95742637
• LogD (pH = 7.4): 0.4805568
• Log P: 2.3627553
• 摩尔折射率: 117.2434 cm^3
• 极化性: 45.087597 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -4.98
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5