N-methyl-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 495018
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: N1(C(=O)CCN2OCCCC2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C23H36N4O3/c1-25(16-11-21-8-2-3-13-24-21)22(28)10-9-20-7-6-14-26(19-20)23(29)12-17-27-15-4-5-18-30-27/h2-3,8,13,20H,4-7,9-12,14-19H2,1H3
• InChIKey: BGTUIHKJHKCIMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-{1-[3-(1,2-oxazinan-2-yl)propanoyl]-3-piperidinyl}-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.76977026
• LogD (pH = 7.4): 0.8137746
• Log P: 0.8143669
• 摩尔折射率: 116.6104 cm^3
• 极化性: 45.7595 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.17
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9