N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 714030
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(Cc2cnccc2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)Cc1cccnc1)CCc1ccccn1
• InChI: InChI=1S/C22H30N4O/c1-25(15-11-21-8-2-3-13-24-21)22(27)10-9-19-7-5-14-26(17-19)18-20-6-4-12-23-16-20/h2-4,6,8,12-13,16,19H,5,7,9-11,14-15,17-18H2,1H3
• InChIKey: RBBABVISSYOABY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-3-[1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-3-[1-(3-pyridinylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9741828
• LogD (pH = 7.4): 0.82043403
• Log P: 1.9468995
• 摩尔折射率: 108.1733 cm^3
• 极化性: 42.235275 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.78
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8