N-[(3-chlorophenyl)methyl]-3-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 384422
• 分子式: C22H26ClN3O3
• 平均质量: 415.91314
• 单一同位素质量: 415.16626939
• SMILES: C(=O)(c1c(nccc1)OC)N1CCC(CC1)CCC(=O)NCc1cc(Cl)ccc1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C22H26ClN3O3/c1-29-21-19(6-3-11-24-21)22(28)26-12-9-16(10-13-26)7-8-20(27)25-15-17-4-2-5-18(23)14-17/h2-6,11,14,16H,7-10,12-13,15H2,1H3,(H,25,27)
• InChIKey: XPHOFQAMNPDBTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-chlorobenzyl)-3-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.541123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9418201
• LogD (pH = 7.4): 2.9418833
• Log P: 2.941884
• 摩尔折射率: 113.2439 cm^3
• 极化性: 43.31888 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -5.82
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6