(2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]amine

• ChemBase编号: 578671
• 分子式: C27H38N2O3
• 平均质量: 438.60222
• 单一同位素质量: 438.28824309
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(C/C=C/c2ccc(cc2)OC)CCOC)CC1
• Canonical SMILES: COCCN(CC1CCN(CC1)Cc1ccccc1OC)C/C=C/c1ccc(cc1)OC
• InChI: InChI=1S/C27H38N2O3/c1-30-20-19-28(16-6-7-23-10-12-26(31-2)13-11-23)21-24-14-17-29(18-15-24)22-25-8-4-5-9-27(25)32-3/h4-13,24H,14-22H2,1-3H3/b7-6+
• InChIKey: PNJPFKSKIDUWPD-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]amine
• IUPAC传统名: (2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]amine
• 别名: (2E)-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9014415
• LogD (pH = 7.4): 1.2996224
• Log P: 4.37412
• 摩尔折射率: 133.7709 cm^3
• 极化性: 51.77542 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.9
• LOG S: -3.02
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 9