N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 443199
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C1(C(=O)NCC(N2CCOCC2)c2ccncc2)(N2CCCC2)CCCC1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C21H32N4O2/c26-20(21(7-1-2-8-21)25-11-3-4-12-25)23-17-19(18-5-9-22-10-6-18)24-13-15-27-16-14-24/h5-6,9-10,19H,1-4,7-8,11-17H2,(H,23,26)
• InChIKey: IIOBXMDLXUXDRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.317486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8590728
• LogD (pH = 7.4): 0.0021986677
• Log P: 1.4402446
• 摩尔折射率: 106.0051 cm^3
• 极化性: 41.657486 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -2.1
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6