4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide

• ChemBase编号: 411314
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C1CCCC1)CC#C
• InChI: InChI=1S/C24H32N2O3/c1-4-14-26(15-5-2)24(27)19-10-11-22(23(18-19)28-3)29-21-12-16-25(17-13-21)20-8-6-7-9-20/h1,5,10-11,18,20-21H,2,6-9,12-17H2,3H3
• InChIKey: UETYEAAPNTTZIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide
• IUPAC传统名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)benzamide
• 别名: N-allyl-4-[(1-cyclopentyl-4-piperidinyl)oxy]-3-methoxy-N-2-propyn-1-ylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0658051
• LogD (pH = 7.4): 1.2817627
• Log P: 3.2967365
• 摩尔折射率: 116.4634 cm^3
• 极化性: 44.54911 Å^3
• 极化表面积: 42.01 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: 3.15
• LOG S: -4.51
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8