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

• ChemBase编号: 744491
• 分子式: C19H27ClN2OS
• 平均质量: 366.94848
• 单一同位素质量: 366.15326217
• SMILES: N1(C2CCSC2)CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)C1CSCC1
• InChI: InChI=1S/C19H27ClN2OS/c20-17-3-1-2-16(12-17)13-21-19(23)5-4-15-6-9-22(10-7-15)18-8-11-24-14-18/h1-3,12,15,18H,4-11,13-14H2,(H,21,23)
• InChIKey: FWLGVSXDWYMYAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.048401
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.15170857
• LogD (pH = 7.4): 0.95569533
• Log P: 3.2784946
• 摩尔折射率: 103.4241 cm^3
• 极化性: 40.46515 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: 3.19
• LOG S: -4.71
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6