4-[1-(pyrrolidin-1-yl)ethyl]-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine

• ChemBase编号: 330373
• 分子式: C21H35N3S
• 平均质量: 361.5877
• 单一同位素质量: 361.25516914
• SMILES: c1(cc(sc1)CN1CCC(C(N2CCCC2)C)CC1)CN1CCCC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C21H35N3S/c1-18(24-10-4-5-11-24)20-6-12-23(13-7-20)16-21-14-19(17-25-21)15-22-8-2-3-9-22/h14,17-18,20H,2-13,15-16H2,1H3
• InChIKey: OKXLSJJAGQVETA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(pyrrolidin-1-yl)ethyl]-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine
• IUPAC传统名: 4-[1-(pyrrolidin-1-yl)ethyl]-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine
• 别名: 4-[1-(1-pyrrolidinyl)ethyl]-1-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -5.671216
• LogD (pH = 7.4): -1.9177383
• Log P: 3.4844975
• 摩尔折射率: 109.8032 cm^3
• 极化性: 42.69143 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.44
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6