N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

• ChemBase编号: 552759
• 分子式: C22H29ClN4O
• 平均质量: 400.94486
• 单一同位素质量: 400.20298925
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)NC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccc(cc1)Cl)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C22H29ClN4O/c23-17-9-7-16(8-10-17)14-27-13-3-4-18(15-27)24-22(28)12-11-21-19-5-1-2-6-20(19)25-26-21/h7-10,18H,1-6,11-15H2,(H,24,28)(H,25,26)
• InChIKey: GCLQEYLVXUWEGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• IUPAC传统名: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide
• 别名: N-[1-(4-chlorobenzyl)-3-piperidinyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.938181
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9450065
• LogD (pH = 7.4): 3.4540603
• Log P: 3.679471
• 摩尔折射率: 114.1105 cm^3
• 极化性: 43.647655 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.64
• LOG S: -4.85
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6