1-(4-chlorophenyl)-N-{[1-(thian-4-yl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 659676
• 分子式: C21H29ClN2OS
• 平均质量: 392.98576
• 单一同位素质量: 392.16891224
• SMILES: C1(CC1)(C(=O)NCC1CN(C2CCSCC2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C1CCSCC1
• InChI: InChI=1S/C21H29ClN2OS/c22-18-5-3-17(4-6-18)21(9-10-21)20(25)23-14-16-2-1-11-24(15-16)19-7-12-26-13-8-19/h3-6,16,19H,1-2,7-15H2,(H,23,25)
• InChIKey: VRNYAHOVYCPFHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[1-(thian-4-yl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[1-(thian-4-yl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[1-(tetrahydro-2H-thiopyran-4-yl)-3-piperidinyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.122242
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.21118782
• LogD (pH = 7.4): 1.279024
• Log P: 3.6486707
• 摩尔折射率: 110.786 cm^3
• 极化性: 43.41872 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -6.12
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5