3-[methyl(1-methylpyrrolidin-3-yl)amino]-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 424576
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: N1(C(=O)CCN(C2CN(CC2)C)C)CCC(CC1)CCc1ccccc1
• Canonical SMILES: CN1CCC(C1)N(CCC(=O)N1CCC(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C22H35N3O/c1-23-14-12-21(18-23)24(2)15-13-22(26)25-16-10-20(11-17-25)9-8-19-6-4-3-5-7-19/h3-7,20-21H,8-18H2,1-2H3
• InChIKey: BSWYGFAQEJGVPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl(1-methylpyrrolidin-3-yl)amino]-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[methyl(1-methylpyrrolidin-3-yl)amino]-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one
• 别名: N,1-dimethyl-N-{3-oxo-3-[4-(2-phenylethyl)-1-piperidinyl]propyl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0481111
• LogD (pH = 7.4): 0.4017703
• Log P: 2.6727479
• 摩尔折射率: 108.961 cm^3
• 极化性: 42.545517 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 3.21
• LOG S: -4.55
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7