4-[(1-methylpiperidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 383620
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(=O)CC(C1)NC1CCN(CC1)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CN1CCC(CC1)NC1CC(=O)N(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H27N3O/c1-23-11-9-18(10-12-23)22-19-13-21(25)24(15-19)14-17-7-4-6-16-5-2-3-8-20(16)17/h2-8,18-19,22H,9-15H2,1H3
• InChIKey: RUWYMIZOHLURKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methylpiperidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(1-methylpiperidin-4-yl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidin-2-one
• 别名: 4-[(1-methyl-4-piperidinyl)amino]-1-(1-naphthylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1290214
• LogD (pH = 7.4): -0.6233113
• Log P: 1.7915252
• 摩尔折射率: 101.3081 cm^3
• 极化性: 40.955986 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -1.58
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4