(2E)-N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-(furan-2-yl)-N-[2-(piperidin-1-yl)ethyl]prop-2-enamide

• ChemBase编号: 621877
• 分子式: C25H39N3O2
• 平均质量: 413.59606
• 单一同位素质量: 413.3042275
• SMILES: N1(CC(CN(C(=O)/C=C/c2occc2)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: O=C(N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1)/C=C/c1ccco1
• InChI: InChI=1S/C25H39N3O2/c29-25(13-12-24-11-7-19-30-24)28(18-17-26-14-4-1-5-15-26)21-22-8-6-16-27(20-22)23-9-2-3-10-23/h7,11-13,19,22-23H,1-6,8-10,14-18,20-21H2/b13-12+
• InChIKey: RISNANCGNDEBDH-OUKQBFOZSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-(furan-2-yl)-N-[2-(piperidin-1-yl)ethyl]prop-2-enamide
• IUPAC传统名: (2E)-N-[(1-cyclopentylpiperidin-3-yl)methyl]-3-(furan-2-yl)-N-[2-(piperidin-1-yl)ethyl]prop-2-enamide
• 别名: (2E)-N-[(1-cyclopentyl-3-piperidinyl)methyl]-3-(2-furyl)-N-[2-(1-piperidinyl)ethyl]acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7002358
• LogD (pH = 7.4): 0.09003968
• Log P: 3.5894186
• 摩尔折射率: 123.811 cm^3
• 极化性: 47.780613 Å^3
• 极化表面积: 39.93 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: 4.53
• LOG S: -3.5
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 8