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

• ChemBase编号: 365747
• 分子式: C25H29ClN4O
• 平均质量: 436.97696
• 单一同位素质量: 436.20298925
• SMILES: n1(nccc1)c1ccc(C(=O)N(CC2CCN(CCc3ccc(Cl)cc3)CC2)C)cc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C25H29ClN4O/c1-28(25(31)22-5-9-24(10-6-22)30-15-2-14-27-30)19-21-12-17-29(18-13-21)16-11-20-3-7-23(26)8-4-20/h2-10,14-15,21H,11-13,16-19H2,1H3
• InChIKey: QQMKEAKGSLMMOE-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-4-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-(pyrazol-1-yl)benzamide
• 别名: N-({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-4-(1H-pyrazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2436922
• LogD (pH = 7.4): 2.8207023
• Log P: 4.4616427
• 摩尔折射率: 127.733 cm^3
• 极化性: 48.989113 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.45
• LOG S: -5.79
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7