1-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-3-yl}-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 673184
• 分子式: C22H28ClN5O
• 平均质量: 413.94362
• 单一同位素质量: 413.19823822
• SMILES: c1(nnn(c1)C1CN(C/C(=C/c2ccccc2)/Cl)CCC1)C(=O)NC1CCCC1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1CCCC(C1)n1nnc(c1)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H28ClN5O/c23-18(13-17-7-2-1-3-8-17)14-27-12-6-11-20(15-27)28-16-21(25-26-28)22(29)24-19-9-4-5-10-19/h1-3,7-8,13,16,19-20H,4-6,9-12,14-15H2,(H,24,29)/b18-13-
• InChIKey: DWXILIHFNWOJQA-AQTBWJFISA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-3-yl}-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]piperidin-3-yl}-N-cyclopentyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-3-piperidinyl}-N-cyclopentyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.834019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4218426
• LogD (pH = 7.4): 3.7566006
• Log P: 3.8904595
• 摩尔折射率: 128.2124 cm^3
• 极化性: 44.2901 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 3.83
• LOG S: -5.72
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6