N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 608564
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCC1)CCC(=O)NC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)CCN1CCCC1=O
• InChI: InChI=1S/C20H29N3O3/c1-26-18-7-2-5-16(13-18)14-22-10-3-6-17(15-22)21-19(24)9-12-23-11-4-8-20(23)25/h2,5,7,13,17H,3-4,6,8-12,14-15H2,1H3,(H,21,24)
• InChIKey: BWXSLJPQSZYZMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[1-(3-methoxybenzyl)-3-piperidinyl]-3-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.580989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4159416
• LogD (pH = 7.4): 0.30640748
• Log P: 0.8268072
• 摩尔折射率: 100.9636 cm^3
• 极化性: 39.27229 Å^3
• 极化表面积: 61.88 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: 1.96
• LOG S: -1.29
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6