5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-N-[2-(pyrrolidin-1-yl)ethyl]pyridin-2-amine

• ChemBase编号: 738479
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NCCN2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCCN1CCCC1)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H33N5O2/c27-21(26-10-5-19(6-11-26)25-13-15-28-16-14-25)18-3-4-20(23-17-18)22-7-12-24-8-1-2-9-24/h3-4,17,19H,1-2,5-16H2,(H,22,23)
• InChIKey: BXRHGFYZMBZNGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-N-[2-(pyrrolidin-1-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[4-(morpholin-4-yl)piperidine-1-carbonyl]-N-[2-(pyrrolidin-1-yl)ethyl]pyridin-2-amine
• 别名: 5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]-N-(2-pyrrolidin-1-ylethyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.582225
• LogD (pH = 7.4): -1.2777561
• Log P: 0.35354912
• 摩尔折射率: 113.3659 cm^3
• 极化性: 42.5884 Å^3
• 极化表面积: 60.94 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: 0.53
• LOG S: -2.48
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6