3-(1-methylpiperidin-2-yl)-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}propanamide

• ChemBase编号: 414004
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C(CCC(=O)NCc2ccc(CN3CCCC3)cc2)CCCC1)C
• Canonical SMILES: O=C(CCC1CCCCN1C)NCc1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C21H33N3O/c1-23-13-3-2-6-20(23)11-12-21(25)22-16-18-7-9-19(10-8-18)17-24-14-4-5-15-24/h7-10,20H,2-6,11-17H2,1H3,(H,22,25)
• InChIKey: GCHBEVIIHXHHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}propanamide
• 别名: 3-(1-methyl-2-piperidinyl)-N-[4-(1-pyrrolidinylmethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.022396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.1451435
• LogD (pH = 7.4): -1.4901234
• Log P: 2.5923607
• 摩尔折射率: 104.7545 cm^3
• 极化性: 40.770466 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: 2.07
• LOG S: -3.47
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7