2-(1-{[1-(4-chloro-2-methylbenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine

• ChemBase编号: 838462
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2c(cc(cc2)Cl)C)CCC1)C(N)(C)C
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)N1CCCC(C1)Cn1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C19H26ClN5O/c1-13-9-15(20)6-7-16(13)18(26)24-8-4-5-14(10-24)11-25-12-17(22-23-25)19(2,3)21/h6-7,9,12,14H,4-5,8,10-11,21H2,1-3H3
• InChIKey: UVEDCULUVWIXRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(4-chloro-2-methylbenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC传统名: 2-(1-{[1-(4-chloro-2-methylbenzoyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)propan-2-amine
• 别名: 2-(1-{[1-(4-chloro-2-methylbenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13679625
• LogD (pH = 7.4): 1.615212
• Log P: 2.9564989
• 摩尔折射率: 115.4348 cm^3
• 极化性: 39.700306 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.65
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4