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

• ChemBase编号: 538962
• 分子式: C21H26ClN3O
• 平均质量: 371.90364
• 单一同位素质量: 371.17644015
• SMILES: N1(Cc2ccncc2)CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H26ClN3O/c22-20-3-1-2-19(14-20)15-24-21(26)5-4-17-8-12-25(13-9-17)16-18-6-10-23-11-7-18/h1-3,6-7,10-11,14,17H,4-5,8-9,12-13,15-16H2,(H,24,26)
• InChIKey: FEYACLSIRVDUJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.899611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.03608956
• LogD (pH = 7.4): 1.6997936
• Log P: 3.148502
• 摩尔折射率: 106.1381 cm^3
• 极化性: 41.300304 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.09
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7