N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}benzamide

• ChemBase编号: 362473
• 分子式: C24H39N3O3
• 平均质量: 417.58476
• 单一同位素质量: 417.29914212
• SMILES: N(C(=O)c1cc(OC)ccc1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cccc(c1)OC)CC1CCCN1CC
• InChI: InChI=1S/C24H39N3O3/c1-4-26-12-6-8-22(26)19-27(24(28)21-7-5-9-23(17-21)30-3)18-20-10-13-25(14-11-20)15-16-29-2/h5,7,9,17,20,22H,4,6,8,10-16,18-19H2,1-3H3
• InChIKey: XIXMJJOQLOQION-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}benzamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-methoxy-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}benzamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-methoxy-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6703575
• LogD (pH = 7.4): -0.2762201
• Log P: 2.3950152
• 摩尔折射率: 122.6845 cm^3
• 极化性: 47.430347 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -0.64
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7