4-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 666708
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C1(C(=O)N2CCC(CC2)c2ccncc2)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccncc1)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H24N4O2/c26-20-13-19(15-25(20)14-16-1-7-22-8-2-16)21(27)24-11-5-18(6-12-24)17-3-9-23-10-4-17/h1-4,7-10,18-19H,5-6,11-15H2
• InChIKey: VUENIKQNOICPKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
• 别名: 1-(4-pyridinylmethyl)-4-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0012997378
• LogD (pH = 7.4): 0.22011018
• Log P: 0.22344573
• 摩尔折射率: 101.9405 cm^3
• 极化性: 39.338795 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.21
• LOG S: -2.05
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4