N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 317626
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1(c(=O)cccc1C)CCC(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C22H29N3O3/c1-17-6-3-10-22(27)25(17)13-11-21(26)23-19-8-5-12-24(16-19)15-18-7-4-9-20(14-18)28-2/h3-4,6-7,9-10,14,19H,5,8,11-13,15-16H2,1-2H3,(H,23,26)
• InChIKey: AQJLCZVSBFBNRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-[1-(3-methoxybenzyl)-3-piperidinyl]-3-(6-methyl-2-oxo-1(2H)-pyridinyl)propanamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.26
• 极化表面积: 63.57 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.601873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6173977
• LogD (pH = 7.4): 1.1049514
• Log P: 1.6253511
• 摩尔折射率: 112.5701 cm^3
• 极化性: 42.46886 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7