N-[(3-methoxyphenyl)methyl]-3-{1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 651717
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: N1(C(=O)CCc2ccncc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C24H31N3O3/c1-30-22-6-2-4-21(16-22)17-26-23(28)9-7-20-5-3-15-27(18-20)24(29)10-8-19-11-13-25-14-12-19/h2,4,6,11-14,16,20H,3,5,7-10,15,17-18H2,1H3,(H,26,28)
• InChIKey: HFHDHKKUJHHTPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-{1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-{1-[3-(pyridin-4-yl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-(3-methoxybenzyl)-3-{1-[3-(4-pyridinyl)propanoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.553498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1295037
• LogD (pH = 7.4): 2.2443287
• Log P: 2.2460697
• 摩尔折射率: 116.701 cm^3
• 极化性: 45.322933 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -4.36
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8