3-cyclopentyl-N-cyclopropyl-N-[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]propanamide

• ChemBase编号: 662225
• 分子式: C18H30N2O
• 平均质量: 290.4436
• 单一同位素质量: 290.23581359
• SMILES: N(C1CC1)(C(=O)CCC1CCCC1)CC1=CCN(CC1)C
• Canonical SMILES: CN1CCC(=CC1)CN(C(=O)CCC1CCCC1)C1CC1
• InChI: InChI=1S/C18H30N2O/c1-19-12-10-16(11-13-19)14-20(17-7-8-17)18(21)9-6-15-4-2-3-5-15/h10,15,17H,2-9,11-14H2,1H3
• InChIKey: MHWKTWNVIKXEFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-N-cyclopropyl-N-[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]propanamide
• IUPAC传统名: 3-cyclopentyl-N-cyclopropyl-N-[(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methyl]propanamide
• 别名: 3-cyclopentyl-N-cyclopropyl-N-[(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.30505946
• LogD (pH = 7.4): 1.4581511
• Log P: 2.5004206
• 摩尔折射率: 88.1359 cm^3
• 极化性: 34.197254 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.04
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6