2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N,N-bis(prop-2-en-1-yl)benzamide

• ChemBase编号: 603599
• 分子式: C24H34N2O3
• 平均质量: 398.53836
• 单一同位素质量: 398.25694296
• SMILES: c1(C(=O)N(CC=C)CC=C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: C=CCN(C(=O)c1cc(OC)ccc1OC1CCN(CC1)C1CCCC1)CC=C
• InChI: InChI=1S/C24H34N2O3/c1-4-14-26(15-5-2)24(27)22-18-21(28-3)10-11-23(22)29-20-12-16-25(17-13-20)19-8-6-7-9-19/h4-5,10-11,18-20H,1-2,6-9,12-17H2,3H3
• InChIKey: FVBSLCAZFINUHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N,N-bis(prop-2-en-1-yl)benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N,N-bis(prop-2-en-1-yl)benzamide
• 别名: N,N-diallyl-2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxybenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4272467
• LogD (pH = 7.4): 1.7483891
• Log P: 3.7999034
• 摩尔折射率: 118.0459 cm^3
• 极化性: 45.408104 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.79
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8