N,N-dimethyl-1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}pyrrolidin-3-amine

• ChemBase编号: 352078
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: N1(c2ncc(C(=O)N3CCC(N4CCOCC4)CC3)cc2)CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1)C
• InChI: InChI=1S/C21H33N5O2/c1-23(2)19-7-10-26(16-19)20-4-3-17(15-22-20)21(27)25-8-5-18(6-9-25)24-11-13-28-14-12-24/h3-4,15,18-19H,5-14,16H2,1-2H3
• InChIKey: QLWWCGHPPAOOCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.6080337
• LogD (pH = 7.4): -1.449056
• Log P: 0.53121924
• 摩尔折射率: 112.6263 cm^3
• 极化性: 42.587746 Å^3
• 极化表面积: 52.15 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: 5
• 质子供体: 0
• Log P: -0.67
• LOG S: -2.76
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4