5-chloro-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 630089
• 分子式: C24H31ClN2O2S
• 平均质量: 447.03314
• 单一同位素质量: 446.17947692
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(C)cccc3)CC2)sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H31ClN2O2S/c1-18-5-2-3-6-20(18)16-26-12-10-19(11-13-26)15-27(17-21-7-4-14-29-21)24(28)22-8-9-23(25)30-22/h2-3,5-6,8-9,19,21H,4,7,10-17H2,1H3
• InChIKey: GDHAJPSLBFTUCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
• 别名: 5-chloro-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8055967
• LogD (pH = 7.4): 3.28985
• Log P: 5.0980506
• 摩尔折射率: 123.962 cm^3
• 极化性: 47.975815 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.93
• LOG S: -4.51
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7