N-(cyclopropylmethyl)-1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-methylpiperidine-3-carboxamide

• ChemBase编号: 577634
• 分子式: C25H37N3O
• 平均质量: 395.58078
• 单一同位素质量: 395.29366282
• SMILES: C(=O)(C1CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1)N(CC1CC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)N(CC1CC1)C
• InChI: InChI=1S/C25H37N3O/c1-26(17-19-8-9-19)25(29)22-7-4-12-28(18-22)23-10-13-27(14-11-23)24-15-20-5-2-3-6-21(20)16-24/h2-3,5-6,19,22-24H,4,7-18H2,1H3
• InChIKey: FXKQZVXFRALJGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-methylpiperidine-3-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-N-methylpiperidine-3-carboxamide
• 别名: N-(cyclopropylmethyl)-1'-(2,3-dihydro-1H-inden-2-yl)-N-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6466022
• LogD (pH = 7.4): -0.2202179
• Log P: 2.9797704
• 摩尔折射率: 119.5721 cm^3
• 极化性: 46.52733 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.66
• LOG S: -5.21
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5