N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(1H-pyrazol-4-yl)propanamide

• ChemBase编号: 487911
• 分子式: C21H29ClN4O
• 平均质量: 388.93416
• 单一同位素质量: 388.20298925
• SMILES: n1[nH]cc(c1)CCC(=O)N(CC1CCN(CCc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)CCc1c[nH]nc1)C
• InChI: InChI=1S/C21H29ClN4O/c1-25(21(27)7-4-19-14-23-24-15-19)16-18-9-12-26(13-10-18)11-8-17-2-5-20(22)6-3-17/h2-3,5-6,14-15,18H,4,7-13,16H2,1H3,(H,23,24)
• InChIKey: IHZZMUNQGQBKOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(1H-pyrazol-4-yl)propanamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-(1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.310018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1132938
• LogD (pH = 7.4): 1.4638005
• Log P: 3.104742
• 摩尔折射率: 111.7111 cm^3
• 极化性: 42.615276 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.26
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 8