N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 650060
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(CCC(C(=O)NCC(N2CCOCC2)c2ncccc2)CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C20H32N4O2/c1-16(2)23-9-6-17(7-10-23)20(25)22-15-19(18-5-3-4-8-21-18)24-11-13-26-14-12-24/h3-5,8,16-17,19H,6-7,9-15H2,1-2H3,(H,22,25)
• InChIKey: SYPHMVZOICDINC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-isopropyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.680978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4099932
• LogD (pH = 7.4): -1.0053911
• Log P: 1.0537695
• 摩尔折射率: 103.0287 cm^3
• 极化性: 40.545643 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: 0.38
• LOG S: -0.85
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6