N-[(3-chlorophenyl)methyl]-3-[1-(thian-4-yl)piperidin-4-yl]propanamide

• ChemBase编号: 597836
• 分子式: C20H29ClN2OS
• 平均质量: 380.97506
• 单一同位素质量: 380.16891224
• SMILES: N1(C2CCSCC2)CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H29ClN2OS/c21-18-3-1-2-17(14-18)15-22-20(24)5-4-16-6-10-23(11-7-16)19-8-12-25-13-9-19/h1-3,14,16,19H,4-13,15H2,(H,22,24)
• InChIKey: RDORWHDXLHLPGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-[1-(thian-4-yl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-[1-(thian-4-yl)piperidin-4-yl]propanamide
• 别名: N-(3-chlorobenzyl)-3-[1-(tetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.035487
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.01789118
• LogD (pH = 7.4): 0.74769205
• Log P: 3.4943616
• 摩尔折射率: 108.1355 cm^3
• 极化性: 42.306442 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.03
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6