N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)cyclopropanecarboxamide

• ChemBase编号: 599726
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C(=O)(N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C)C1CC1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)C1CC1)CCN(C)C
• InChI: InChI=1S/C22H35N3O2/c1-23(2)13-14-25(22(26)19-10-11-19)16-18-7-6-12-24(15-18)17-20-8-4-5-9-21(20)27-3/h4-5,8-9,18-19H,6-7,10-17H2,1-3H3
• InChIKey: DCGVXHZXTRFPOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)cyclopropanecarboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)cyclopropanecarboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3593469
• LogD (pH = 7.4): 0.15769693
• Log P: 2.31127
• 摩尔折射率: 110.9237 cm^3
• 极化性: 43.27697 Å^3

Provided by Chembridge

• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -0.89