N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-4-(pyrrolidin-1-ylmethyl)benzamide

• ChemBase编号: 748194
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: C(=O)(NCC1(N(CC)C)CCCC1)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: CCN(C1(CCCC1)CNC(=O)c1ccc(cc1)CN1CCCC1)C
• InChI: InChI=1S/C21H33N3O/c1-3-23(2)21(12-4-5-13-21)17-22-20(25)19-10-8-18(9-11-19)16-24-14-6-7-15-24/h8-11H,3-7,12-17H2,1-2H3,(H,22,25)
• InChIKey: SDUOQRUSCUIHSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-4-(pyrrolidin-1-ylmethyl)benzamide
• IUPAC传统名: N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-4-(pyrrolidin-1-ylmethyl)benzamide
• 别名: N-({1-[ethyl(methyl)amino]cyclopentyl}methyl)-4-(pyrrolidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.910893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.612601
• LogD (pH = 7.4): -0.90319234
• Log P: 3.0486794
• 摩尔折射率: 105.1873 cm^3
• 极化性: 40.54991 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.97
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7